(6,10,10,14,15,18,21,21-Octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-yl) acetate

Details

Top
Internal ID 2dd5001c-a735-4185-a3ad-73594e7cd2c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6,10,10,14,15,18,21,21-octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-yl) acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC4C5(C3(CCC6(C5CC(CC6)(C)C)C)C)O4)C)C
SMILES (Isomeric) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC4C5(C3(CCC6(C5CC(CC6)(C)C)C)C)O4)C)C
InChI InChI=1S/C32H52O3/c1-20(33)34-24-11-12-29(7)21(27(24,4)5)10-13-30(8)22(29)18-25-32(35-25)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-25H,10-19H2,1-9H3
InChI Key GSHHAMORLSUOON-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.95
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (6,10,10,14,15,18,21,21-Octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-yl) acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.6468 64.68%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6714 67.14%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.7765 77.65%
OATP1B3 inhibitior + 0.9830 98.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6984 69.84%
P-glycoprotein inhibitior - 0.4566 45.66%
P-glycoprotein substrate - 0.8003 80.03%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.8437 84.37%
CYP2C9 inhibition - 0.6261 62.61%
CYP2C19 inhibition - 0.5094 50.94%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.7264 72.64%
CYP2C8 inhibition + 0.5268 52.68%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9747 97.47%
Eye irritation - 0.8679 86.79%
Skin irritation - 0.5984 59.84%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4003 40.03%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7589 75.89%
skin sensitisation - 0.5978 59.78%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.7424 74.24%
Acute Oral Toxicity (c) III 0.6005 60.05%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.6834 68.34%
Thyroid receptor binding + 0.6145 61.45%
Glucocorticoid receptor binding + 0.7117 71.17%
Aromatase binding + 0.7409 74.09%
PPAR gamma + 0.6494 64.94%
Honey bee toxicity - 0.6663 66.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9837 98.37%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.88% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.00% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.16% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.15% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.72% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 88.81% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.91% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 86.23% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.60% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.37% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.81% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.71% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.38% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.14% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.32% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.85% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.82% 96.21%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Canarina canariensis

Cross-Links

Top
PubChem 162857470
LOTUS LTS0147383
wikiData Q105017152